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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:55 UTC

Update Date

2023-02-21 17:21:12 UTC

HMDB ID

HMDB0031700

Secondary Accession Numbers

HMDB31700

Metabolite Identification

Common Name

1-(Malonylamino)cyclopropanecarboxylic acid

Description

1-(Malonylamino)cyclopropanecarboxylic acid belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. 1-(Malonylamino)cyclopropanecarboxylic acid has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and garden tomatoes (Solanum lycopersicum). This could make 1-(malonylamino)cyclopropanecarboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(Malonylamino)cyclopropanecarboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241215072D          

 13 13  0  0  0  0            999 V2000
    1.1851   -0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697   -0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937   -0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656    0.1232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    1.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    0.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -1.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371    0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730   -0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    0.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031700

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC(=O)NC1(CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO5/c9-4(3-5(10)11)8-7(1-2-7)6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)

> <INCHI_KEY>
QXOQNNAWFUXKMH-UHFFFAOYSA-N

> <FORMULA>
C7H9NO5

> <MOLECULAR_WEIGHT>
187.1501

> <EXACT_MASS>
187.048072403

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.31771215011255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-carboxyacetamido)cyclopropane-1-carboxylic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-0.7426888223333333

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8684581394956683

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1157567381485487

> <JCHEM_PKA_STRONGEST_BASIC>
-5.853236954244068

> <JCHEM_POLAR_SURFACE_AREA>
103.70000000000002

> <JCHEM_REFRACTIVITY>
39.042300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-carboxyacetamido)cyclopropane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.212  -0.525   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.437  -1.855   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.975  -1.855   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.869   0.230   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.296   0.569   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.890   2.056   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.786   0.176   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.833  -0.515   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.833  -2.056   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.123   0.328   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.496  -0.368   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.786   0.474   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.581  -1.907   0.000  0.00  0.00           O+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    3                                                       
CONECT    3    1    2                                                       
CONECT    4    1    8                                                       
CONECT    5    1    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-(Malonylamino)cyclopropanecarboxylate	Generator
1-((Carboxyacetyl)amino)-cyclopropanecarboxylic acid	HMDB
1-(malonylamino)Cyclopropane-1-carboxylic cid	HMDB
MACC	HMDB
Macpca	HMDB
1-[(2-Carboxy-1-hydroxyethylidene)amino]cyclopropane-1-carboxylate	Generator

Chemical Formula

C₇H₉NO₅

Average Molecular Weight

187.1501

Monoisotopic Molecular Weight

187.048072403

IUPAC Name

1-(2-carboxyacetamido)cyclopropane-1-carboxylic acid

Traditional Name

1-(2-carboxyacetamido)cyclopropane-1-carboxylic acid

CAS Registry Number

80550-27-2

SMILES

OC(=O)CC(=O)NC1(CC1)C(O)=O

InChI Identifier

InChI=1S/C7H9NO5/c9-4(3-5(10)11)8-7(1-2-7)6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)

InChI Key

QXOQNNAWFUXKMH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-L-alpha-amino acids

Alternative Parents

Substituents

N-acyl-l-alpha-amino acid
Cyclopropanecarboxylic acid
Cyclopropanecarboxylic acid or derivatives
Dicarboxylic acid or derivatives
1,3-dicarbonyl compound
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Carbonyl group
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031700)
Cytoplasm (HMDB: HMDB0031700)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031700)

Source

Endogenous

Endogenous (HMDB: HMDB0031700)

Plant

Plant (HMDB: HMDB0031700)
Poaceae (HMDB: HMDB0031700)

Exogenous

Food

Food (HMDB: HMDB0031700)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	158 - 160 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	38.2 g/L	ALOGPS
logP	-0.78	ALOGPS
logP	-0.74	ChemAxon
logS	-0.69	ALOGPS
pKa (Strongest Acidic)	3.12	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.7 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	39.04 m³·mol⁻¹	ChemAxon
Polarizability	16.32 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	140.906	31661259
DarkChem	[M-H]-	135.749	31661259
DeepCCS	[M+H]+	136.452	30932474
DeepCCS	[M-H]-	132.624	30932474
DeepCCS	[M-2H]-	170.253	30932474
DeepCCS	[M+Na]+	145.791	30932474
AllCCS	[M+H]+	140.3	32859911
AllCCS	[M+H-H2O]+	136.5	32859911
AllCCS	[M+NH4]+	143.8	32859911
AllCCS	[M+Na]+	144.8	32859911
AllCCS	[M-H]-	136.7	32859911
AllCCS	[M+Na-2H]-	137.5	32859911
AllCCS	[M+HCOO]-	138.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(Malonylamino)cyclopropanecarboxylic acid	OC(=O)CC(=O)NC1(CC1)C(O)=O	2793.8	Standard polar	33892256
1-(Malonylamino)cyclopropanecarboxylic acid	OC(=O)CC(=O)NC1(CC1)C(O)=O	1383.7	Standard non polar	33892256
1-(Malonylamino)cyclopropanecarboxylic acid	OC(=O)CC(=O)NC1(CC1)C(O)=O	1793.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(Malonylamino)cyclopropanecarboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)NC1(C(=O)O)CC1	1641.3	Semi standard non polar	33892256
1-(Malonylamino)cyclopropanecarboxylic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C1(NC(=O)CC(=O)O)CC1	1589.6	Semi standard non polar	33892256
1-(Malonylamino)cyclopropanecarboxylic acid,1TMS,isomer #3	C[Si](C)(C)N(C(=O)CC(=O)O)C1(C(=O)O)CC1	1716.5	Semi standard non polar	33892256
1-(Malonylamino)cyclopropanecarboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)NC1(C(=O)O[Si](C)(C)C)CC1	1725.6	Semi standard non polar	33892256
1-(Malonylamino)cyclopropanecarboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)N(C1(C(=O)O)CC1)[Si](C)(C)C	1734.5	Semi standard non polar	33892256
1-(Malonylamino)cyclopropanecarboxylic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1(N(C(=O)CC(=O)O)[Si](C)(C)C)CC1	1731.8	Semi standard non polar	33892256
1-(Malonylamino)cyclopropanecarboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)N(C1(C(=O)O[Si](C)(C)C)CC1)[Si](C)(C)C	1779.0	Semi standard non polar	33892256
1-(Malonylamino)cyclopropanecarboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)N(C1(C(=O)O[Si](C)(C)C)CC1)[Si](C)(C)C	1835.7	Standard non polar	33892256
1-(Malonylamino)cyclopropanecarboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)NC1(C(=O)O)CC1	1904.5	Semi standard non polar	33892256
1-(Malonylamino)cyclopropanecarboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1(NC(=O)CC(=O)O)CC1	1873.3	Semi standard non polar	33892256
1-(Malonylamino)cyclopropanecarboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CC(=O)O)C1(C(=O)O)CC1	1958.3	Semi standard non polar	33892256
1-(Malonylamino)cyclopropanecarboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CC1	2201.9	Semi standard non polar	33892256
1-(Malonylamino)cyclopropanecarboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)N(C1(C(=O)O)CC1)[Si](C)(C)C(C)(C)C	2218.1	Semi standard non polar	33892256
1-(Malonylamino)cyclopropanecarboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1(N(C(=O)CC(=O)O)[Si](C)(C)C(C)(C)C)CC1	2215.8	Semi standard non polar	33892256
1-(Malonylamino)cyclopropanecarboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)N(C1(C(=O)O[Si](C)(C)C(C)(C)C)CC1)[Si](C)(C)C(C)(C)C	2438.0	Semi standard non polar	33892256
1-(Malonylamino)cyclopropanecarboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)N(C1(C(=O)O[Si](C)(C)C(C)(C)C)CC1)[Si](C)(C)C(C)(C)C	2455.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(Malonylamino)cyclopropanecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-3acd3f362a687b96c53b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(Malonylamino)cyclopropanecarboxylic acid GC-MS (2 TMS) - 70eV, Positive	splash10-07p3-9340000000-171b3697851c55be046b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(Malonylamino)cyclopropanecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Malonylamino)cyclopropanecarboxylic acid 10V, Positive-QTOF	splash10-0uki-1900000000-a4d504f3aa074fe1ef4b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Malonylamino)cyclopropanecarboxylic acid 20V, Positive-QTOF	splash10-0udi-9800000000-dfdddb85c0ea39c0c899	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Malonylamino)cyclopropanecarboxylic acid 40V, Positive-QTOF	splash10-0udi-9100000000-abfb9445811f89561713	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Malonylamino)cyclopropanecarboxylic acid 10V, Negative-QTOF	splash10-000l-1900000000-4677195a315c18ca1045	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Malonylamino)cyclopropanecarboxylic acid 20V, Negative-QTOF	splash10-0007-6900000000-545f2c85c5757caddca8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Malonylamino)cyclopropanecarboxylic acid 40V, Negative-QTOF	splash10-0zfs-9100000000-2fcdd5ee87d43f4b250f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Malonylamino)cyclopropanecarboxylic acid 10V, Positive-QTOF	splash10-0019-9700000000-3e14bf9dee8c409e82cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Malonylamino)cyclopropanecarboxylic acid 20V, Positive-QTOF	splash10-052r-9000000000-eaba84a42e7c43b9c56d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Malonylamino)cyclopropanecarboxylic acid 40V, Positive-QTOF	splash10-0006-9000000000-0b43fdecf7ba1edd7864	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Malonylamino)cyclopropanecarboxylic acid 10V, Negative-QTOF	splash10-000f-9700000000-fb268ddc041401045d33	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Malonylamino)cyclopropanecarboxylic acid 20V, Negative-QTOF	splash10-0006-9200000000-d486b12b5889e2596564	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Malonylamino)cyclopropanecarboxylic acid 40V, Negative-QTOF	splash10-0k96-9000000000-86878074e644050054cb	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008363

KNApSAcK ID

Not Available

Chemspider ID

117767

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

133503

PDB ID

Not Available

ChEBI ID

168168

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-(Malonylamino)cyclopropanecarboxylic acid (HMDB0031700)

MOL for HMDB0031700 (1-(Malonylamino)cyclopropanecarboxylic acid)

3D MOL for HMDB0031700 (1-(Malonylamino)cyclopropanecarboxylic acid)

3D SDF for HMDB0031700 (1-(Malonylamino)cyclopropanecarboxylic acid)

3D-SDF for HMDB0031700 (1-(Malonylamino)cyclopropanecarboxylic acid)

PDB for HMDB0031700 (1-(Malonylamino)cyclopropanecarboxylic acid)

3D PDB for HMDB0031700 (1-(Malonylamino)cyclopropanecarboxylic acid)

SMILES for HMDB0031700 (1-(Malonylamino)cyclopropanecarboxylic acid)

INCHI for HMDB0031700 (1-(Malonylamino)cyclopropanecarboxylic acid)

Structure for HMDB0031700 (1-(Malonylamino)cyclopropanecarboxylic acid)

3D Structure for HMDB0031700 (1-(Malonylamino)cyclopropanecarboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra